1-cyclopentyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283666
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(cn(nc1)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1)C1CCCC1
• InChI: InChI=1S/C9H12N2O2/c12-9(13)7-5-10-11(6-7)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,12,13)
• InChIKey: LJUUTQPCNJARAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-cyclopentylpyrazole-4-carboxylic acid
• Synonyms: 1-cyclopentyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06805369
• PubChem SID: 180669197
• PubChem CID: 19620020

CALCULATED PROPERTIES

• Acid pKa: 3.426313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6544541
• LogD (pH = 7.4): -1.9842082
• Log P: 1.4133906
• Molar Refractivity: 58.6308 cm^3
• Polarizability: 17.913742 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%